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Information card for entry 4001452
Preview
| Coordinates | 4001452.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C18 H14 N4 O2 |
|---|---|
| Calculated formula | C18 H14 N4 O2 |
| SMILES | O=C(Nc1cccc(NC(=O)c2ccncc2)c1)c1ccncc1 |
| Title of publication | Strongly Fluorescent Hydrogel as a Blue-Emitting Nanomaterial: An Approach toward Understanding Fluorescence−Structure Relationship |
| Authors of publication | Kim, Tae Ho; Seo, Joobeom; Lee, Soo Jin; Lee, Shim Sung; Kim, Jineun; Jung, Jong Hwa |
| Journal of publication | Chemistry of Materials |
| Year of publication | 2007 |
| Journal volume | 19 |
| Journal issue | 24 |
| Pages of publication | 5815 |
| a | 7.6293 ± 0.0009 Å |
| b | 8.9099 ± 0.0011 Å |
| c | 12.3769 ± 0.0015 Å |
| α | 72.542 ± 0.002° |
| β | 72.226 ± 0.002° |
| γ | 77.396 ± 0.002° |
| Cell volume | 756.81 ± 0.16 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1303 |
| Residual factor for significantly intense reflections | 0.0728 |
| Weighted residual factors for significantly intense reflections | 0.1299 |
| Weighted residual factors for all reflections included in the refinement | 0.1478 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.023 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301811 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 4/00/ Each referenced PubChem compound corresponds to the full crystal structure. |
4001452.cif |
| 288253 | 2023-12-12 | cif/ Corrected the misspelt variants of the '_diffrn_measurement_device_type' data name in entries 1514541, 4000975, 4001452, 4508206. Changed data name '_co_computing_molecular_graphics' to '_computing_molecular_graphics' in entry 4000975. |
4001452.cif |
| 201982 | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4001452.cif |
| 178377 | 2016-03-21 | cif/4/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/00. |
4001452.cif |
| 120073 | 2014-07-11 | Adding DOIs to range 4/00 structures. | 4001452.cif |
| 45270 | 2012-03-20 | ../uploads/cif-deposit/cod/cif Adding structures of 4001451, 4001452, 4001453 via cif-deposit CGI script. |
4001452.cif |
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Users of the data should acknowledge the original authors of the
structural data.